3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C23H24ClF4N3O3 — CID 118561479

About 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid

3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 118561479) has the molecular formula C23H24ClF4N3O3 and a molecular weight of 501.91 g/mol. Its IUPAC name is 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 118561479
• Molecular Formula: C23H24ClF4N3O3
• Molecular Weight: 501.91 g/mol
• Exact Mass: 501.14
• IUPAC Name: 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: CC1(C)C(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1C(=O)O
• InChI: InChI=1S/C23H24ClF4N3O3/c1-22(2)13(7-16(22)21(33)34)8-19(32)30-6-5-15-18(11-30)31(29-20(15)23(26,27)28)10-12-3-4-14(24)9-17(12)25/h3-4,9,13,16H,5-8,10-11H2,1-2H3,(H,33,34)
• InChIKey: RRULVRWQBPTMIX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.91
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 118561479) is 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CC1(C)C(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1C(=O)O.

What is the InChIKey of 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is RRULVRWQBPTMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF4N3O3/c1-22(2)13(7-16(22)21(33)34)8-19(32)30-6-5-15-18(11-30)31(29-20(15)23(26,27)28)10-12-3-4-14(24)9-17(12)25/h3-4,9,13,16H,5-8,10-11H2,1-2H3,(H,33,34).

What are the key properties of 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 501.91 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 118561479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).